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535170-18-4 molecular structure
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tert-butyl N-(5-amino-2-fluorophenyl)carbamate

ChemBase ID: 259419
Molecular Formular: C11H15FN2O2
Molecular Mass: 226.2474032
Monoisotopic Mass: 226.11175595
SMILES and InChIs

SMILES:
C(=O)(Nc1cc(N)ccc1F)OC(C)(C)C
Canonical SMILES:
O=C(Nc1cc(N)ccc1F)OC(C)(C)C
InChI:
InChI=1S/C11H15FN2O2/c1-11(2,3)16-10(15)14-9-6-7(13)4-5-8(9)12/h4-6H,13H2,1-3H3,(H,14,15)
InChIKey:
FIRABEKBYKPYIS-UHFFFAOYSA-N

Cite this record

CBID:259419 http://www.chembase.cn/molecule-259419.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-(5-amino-2-fluorophenyl)carbamate
IUPAC Traditional name
tert-butyl N-(5-amino-2-fluorophenyl)carbamate
Synonyms
tert-butyl N-(5-amino-2-fluorophenyl)carbamate
(5-AMINO-2-FLUORO-PHENYL)-CARBAMIC ACID TERT-BUTYL ESTER
CAS Number
535170-18-4
MDL Number
MFCD04114549
PubChem SID
164315329
PubChem CID
10933172

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 10933172 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.945431  H Acceptors
H Donor LogD (pH = 5.5) 2.193479 
LogD (pH = 7.4) 2.1979141  Log P 2.197983 
Molar Refractivity 61.267 cm3 Polarizability 22.278858 Å3
Polar Surface Area 64.35 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
92 - 94°C expand Show data source
Hydrophobicity(logP)
1.597 expand Show data source
Purity
95% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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